smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NNC(=O)c1ccncc1 229653266 HBQDEQFIBGXMDL-SGMGOOAPSA-N 363.443 0.568 50 50 FCGA COc1cccc(C(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)c1 2581475 WETSTYWVPFFOQB-UHFFFAOYSA-N 353.334 0.752 50 50 FCGA CCn1cc(Cl)c(C(=O)NNC(=O)[C@H](C)Cn2cc([N+](=O)[O-])cn2)n1 2785755 UBCXHXPZZPHSBQ-MRVPVSSYSA-N 369.769 0.758 50 50 FCGA CCOC(=O)NNC(=O)[C@@H]1CCCN1C[C@@H](O)COCc1cccs1 252553243 VIOLHAGLVPMBBB-OCCSQVGLSA-N 371.459 0.867 50 50 FCGA C=CC(=O)N1CCC[C@@H](C(=O)NNC(=O)c2ccc3c(c2)OCCO3)C1 2325889621 ZMNKDEYSBFWZCV-CYBMUJFWSA-N 359.382 0.643 50 50 FCGA C=CC(=O)N1CCC(C(=O)NNC(=O)Nc2ccc3c(c2)OCO3)CC1 2325882281 DTBPQMCEZXJQJK-UHFFFAOYSA-N 360.370 0.993 50 50 FCGA O=C(N/N=C\C=N/NC(=O)[C@@H](O)c1ccccc1)[C@@H](O)c1ccccc1 100451307 LRXCPNWFUAREHP-SYROULDQSA-N 354.366 0.658 50 50 FCGA C[C@H](c1ccccc1)N1C[C@H](C(=O)NNC(=O)c2cnn(C)c2)CC1=O 117680792 BUTDWQNLBYSKLL-TZMCWYRMSA-N 355.398 0.791 50 50 FCGA CN(C)S(=O)(=O)NCC(=O)NN=Cc1ccc(Br)cc1 6645808 VGFXKFBZGVMNJE-UHFFFAOYSA-N 363.237 0.295 50 50 FCGA CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CCl)cc1 85389161 VJXNNEGUZZVWQP-CYBMUJFWSA-N 366.805 0.539 50 50 FCGA O=C(Cn1ncc2ccccc2c1=O)NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2 100180446 XKBCEEDBMYXNPR-SLEUVZQESA-N 369.450 0.856 50 50 FCGA C=CC(=O)N1CCC(C(=O)NNC(=O)c2cc(Br)c[nH]2)CC1 2325889163 CHYVBAJHSNPRKJ-UHFFFAOYSA-N 369.219 0.963 50 50 FCGA CCNC(=S)NNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 17075957 LALRONWOZAFFRK-GFCCVEGCSA-N 370.500 0.603 50 50 FCGA C=CC(=O)N1CCC[C@H](C(=O)NNC(=O)Nc2ccc3c(c2)OCO3)C1 2325889423 PPMRRPQQDHVHKL-NSHDSACASA-N 360.370 0.993 50 50 FCGA Cc1cc(C(=O)NNC(=O)[C@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)ccc1[N+](=O)[O-] 138837072 LCJGWPANGDUSQE-FDYHWXHSSA-N 363.326 0.542 50 50 FCGA O=C(O)Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(O)c2)cc1 1875262628 VBFNBJKOBOVDGU-UHFFFAOYSA-N 350.352 0.643 50 50 FCGA CC(=O)Nc1ccc(/C=N/NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1 17075256 MWGICNLAYOJSAI-NGWPFTMJSA-N 366.443 0.767 50 50 FCGA O=C(Cl)c1cccc(B(O)OB(O)c2cccc(C(=O)Cl)c2)c1 169745403 VGEVNZBOVSIVAB-UHFFFAOYSA-N 350.759 0.536 50 50 FCGA Cc1cc([N+](=O)[O-])ccc1OCC(=O)NNC(=S)NC[C@@H]1CCCO1 6826075 MUPSLZVKDQPFCT-LBPRGKRZSA-N 368.415 0.956 50 50 FCGA CCN(CC)Cc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N 2188296 JELWCZRRFFPCEF-CAOOACKPSA-N 373.377 0.431 50 50 FCGA COc1ccc(CC(=O)NNC(=S)NC[C@@H]2CCCO2)cc1OC 15899972 LPXHXIAUNJUJTK-LBPRGKRZSA-N 353.444 0.921 50 50 FCGA Cc1cccc(OCCCNC(=O)COc2cccc(B(O)O)c2C=O)c1 2325826078 NWPJGIZFGOUYEL-UHFFFAOYSA-N 371.198 0.451 50 50 FCGA C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=S)NC[C@@H]1CCCO1 2855717 RYVKYXGWBLGYFA-PWSUYJOCSA-N 367.427 0.857 50 50 FCGA COc1cc(/C=N/NC(=O)Cc2nnc(N)s2)cc(OC)c1OC 982376 IQXOARRESBRTKI-FRKPEAEDSA-N 351.388 0.839 50 50 FCGA Cc1ccc(S(=O)(=O)n2cc(B(O)O)c3cc(Cl)cnc32)cc1 206395884 RBKQSKSGWGOASE-UHFFFAOYSA-N 350.592 0.915 50 50 FCGA in-vitro O=C(Cc1nnc(=O)[nH]c1O)N/N=C/c1cccc(Br)c1 942899 GZSMLRWNILUIRG-MKMNVTDBSA-N 352.148 0.326 50 50 FCGA C[C@H](Cl)C(=O)N1CCc2nn(CC(=O)N3CCCC3)c(=O)cc2C1 1875364265 MNDVRZPLQBBDCS-NSHDSACASA-N 352.822 0.378 50 50 FCGA NNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 1104253 CIYBLFADIMBMRD-UHFFFAOYSA-N 362.249 0.840 50 50 FCGA CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B(O)O)ccc2Cl)CC1 230549586 CNWLGRHFYXCFGU-UHFFFAOYSA-N 368.626 0.713 50 50 FCGA O=C(CNC(=O)C1CCCCC1)NNC(=S)NC(=O)c1ccco1 3017429 RJRBKGSMSPKRHP-UHFFFAOYSA-N 352.416 0.612 50 50 FCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccccc2Cl)n(C)c1=O 984790 PBRCWWHTELWALV-FBCYGCLPSA-N 374.788 0.237 50 50 FCGA Cc1ccc(S(=O)(=O)NNC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1 241144902 JTZUGBSMMGSGDK-AUZPSNTRSA-N 350.396 0.827 50 50 FCGA O=C(CI)OC(=O)CI 85941613 RBNSZWOCWHGHMR-UHFFFAOYSA-N 353.881 0.926 50 50 FCGA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@]16[C@H]1C=C[C@@H](OO1)[C@]56[C@@H]2[C@@H]43 253616584 KNOKLYCOZICOLN-LKEFXDQJSA-N 361.357 0.657 50 50 FCGA COc1cccc(CN(C)C(=O)COc2cccc(B(O)O)c2C=O)c1 2325826134 QEHQXMVDFXLURD-UHFFFAOYSA-N 357.171 0.225 50 50 FCGA CC(C)(C)OC(=O)N1CCN(CCOc2cccc(B(O)O)c2)CC1 230525564 XRDLKCWCRVEMCX-UHFFFAOYSA-N 350.224 0.298 50 50 FCGA CCN(CCOc1ccccc1OC)C(=O)c1ccc(B(O)O)c(C=O)c1 2325873487 IWFUOWICVRHPLL-UHFFFAOYSA-N 371.198 0.729 50 50 FCGA CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CCl)cc1 85389150 KTLRMQBFNTWQDE-CYBMUJFWSA-N 353.806 0.980 50 50 FCGA COc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1OC 4187229 HPTZLVLKZUMCID-WHGQRRHOSA-N 350.396 0.914 50 50 FCGA C[C@@H](Cl)C(=O)N1CCc2nn(CC(=O)N3CCCC3)c(=O)cc2C1 1875364264 MNDVRZPLQBBDCS-LLVKDONJSA-N 352.822 0.378 50 50 FCGA CCCOc1ccc(CNC(=O)COc2cccc(B(O)O)c2C=O)cc1 2325826143 QLCSEWORMPLCPK-UHFFFAOYSA-N 371.198 0.663 50 50 FCGA COc1ccc(B(O)O)c(C=O)c1OCC(=O)N(C)Cc1ccc(C)cc1 2325853790 BMRXWYYQJACDND-UHFFFAOYSA-N 371.198 0.533 50 50 FCGA C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NNC(=O)c2cnccn2)CC1=O 2325721891 VXCYRRWNCBMPQH-JSGCOSHPSA-N 353.382 0.847 50 50 FCGA O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1csnn1 1406739 HNJCTAHINQFHAO-UHFFFAOYSA-N 363.218 0.924 50 50 FCGA Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1 1953871 FKSIQARGLXMDDA-GIDUJCDVSA-N 357.290 0.213 50 50 FCGA CC(=O)Nc1ccc(/C=N/NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1 17075257 MWGICNLAYOJSAI-FBJMNJBLSA-N 366.443 0.767 50 50 FCGA Cc1cc([N+](=O)[O-])ccc1OCC(=O)NNC(=S)NC[C@H]1CCCO1 6826076 MUPSLZVKDQPFCT-GFCCVEGCSA-N 368.415 0.956 50 50 FCGA C[C@H](c1ccccc1)N1C[C@@H](C(=O)NNC(=O)c2cnccn2)CC1=O 2325721892 VXCYRRWNCBMPQH-OCCSQVGLSA-N 353.382 0.847 50 50 FCGA C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1c(Cl)cccc1Cl 942520 KOQGUOVNYMSASQ-DIRLJCSBSA-N 371.184 0.716 50 50 FCGA COc1ccc(N2C(=O)C[C@@H](NNC(=O)c3cn(C)nc3C)C2=O)cc1 2787455 AMRTUAGNLZCOQD-CQSZACIVSA-N 357.370 0.304 50 50 FCGA CCOc1ccc(N2C(=O)C[C@@H](NNC(=O)[C@@H]3CCCNC3)C2=O)cc1 66324485 OLWWEZGFPDSZCC-IUODEOHRSA-N 360.414 0.338 50 50 FCGA O=C(NN=c1ccc2nncn2[nH]1)[C@H]1[C@@H]2C[C@H]1CN(Cc1ccccc1)C2 2325799783 XOMGLUBQKZJHHI-HWWDLCQESA-N 363.425 0.757 50 50 FCGA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@]25[C@H]6C=C[C@@H](OO6)[C@]12[C@H]5[C@H]34 253616583 KNOKLYCOZICOLN-BVIDIVMISA-N 361.357 0.657 50 50 FCGA C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl 942356 QAHLPFIUZBPODG-KAVDGFDGSA-N 371.184 0.716 50 50 FCGA O=C(N/N=C/c1ccc(O)cc1O)C(=O)N/N=C/c1ccc(O)cc1O 1684672 IDNCTMMAWXJSJE-ZEELXFFVSA-N 358.310 0.109 50 50 FCGA Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)NNC(=O)NCC(F)(F)F)C2=O 280851463 AKQWRBJYLPSNNC-MRVPVSSYSA-N 372.303 0.872 50 50 FCGA C[C@H](C(=O)NCCNC(=O)CCCCl)N1C(=O)c2ccccc2C1=O 169912163 ZBAKJUVDMVMTAD-LLVKDONJSA-N 365.817 0.923 50 50 FCGA C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=S)NC[C@H]1CCCO1 2855715 RYVKYXGWBLGYFA-ZYHUDNBSSA-N 367.427 0.857 50 50 FCGA N=C(Cn1cncn1)NNC(=O)C(=O)Nc1ccc(Cl)cc1Cl 3470262 UETYKRBKLFGLLI-UHFFFAOYSA-N 356.173 0.822 50 50 FCGA CCN(CC)c1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1 941214 OPTDCQXIZMQTLG-WOJGMQOQSA-N 358.402 0.387 50 50 FCGA COc1ccc(OC)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)c1 4783013 HVRRXQGATQYABM-ZJUUUORDSA-N 369.848 0.387 50 50 FCGA COc1cc(CNC(=O)c2ccc(B(O)O)c(C=O)c2)ccc1OC(C)C 2325867070 JSQIIPNWPLGMJO-UHFFFAOYSA-N 371.198 0.905 50 50 FCGA COc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OC 1449198 HPTZLVLKZUMCID-BWODNOAJSA-N 350.396 0.914 50 50 FCGA C=CC(=O)N1CCC[C@H](C(=O)NNC(=O)[C@@H]2COc3ccccc3O2)C1 2325889461 RFOBJXQICUGOGO-WFASDCNBSA-N 359.382 0.398 50 50 FCGA O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(Cl)cccc1Cl 942506 NWSVDMKRFHVWQX-AYSLTRBKSA-N 357.157 0.327 50 50 FCGA COc1ccc(OC)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)c1 4782983 HVRRXQGATQYABM-UWVGGRQHSA-N 369.848 0.387 50 50 FCGA Cc1ccccc1OCC(=O)OC[Si]12OCCN(CCO1)CCO2 198039136 BNPVJFPELCSXQG-UHFFFAOYSA-N 353.447 0.774 50 50 FCGA CS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)Nc2ccccc2)C1 1857526021 ZIZJAEPLYQJLKO-LLVKDONJSA-N 356.473 0.676 50 50 FCGA COCCCNC(=S)NNC(=O)[C@H](C)Oc1ccc2c(c1)OCO2 2852625 YXJSPPTWUJCMOV-JTQLQIEISA-N 355.416 0.714 50 50 FCGA O=Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)ccc1B(O)O 2325866987 GYZYYJSYJKQALD-UHFFFAOYSA-N 366.182 0.554 50 50 FCGA C=CC(=O)N1CCC[C@@H](C(=O)NNC(=O)[C@@H]2COc3ccccc3O2)C1 2325889458 RFOBJXQICUGOGO-DOMZBBRYSA-N 359.382 0.398 50 50 FCGA O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)[C@@H]1COc2ccccc2O1 941169 RFTTVGKGZYQWCZ-HNNXBMFYSA-N 373.321 0.961 50 50 FCGA O=C(CNC(=O)c1ccccc1)N/N=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21 5681342 SUEKMXWAANGFCU-UHFFFAOYSA-N 367.321 0.797 50 50 FCGA NC(=O)CCN(C(=O)NC(=O)C(Cl)Cl)c1ncc([N+](=O)[O-])s1 101357693 VPJVORXHRWTVKX-UHFFFAOYSA-N 370.174 0.773 50 50 FCGA CCn1ncc(NC(=S)NNC(=O)CCn2ccc([N+](=O)[O-])n2)c1C 2803176 PNHJFPGGXBRQAS-UHFFFAOYSA-N 366.407 0.724 50 50 FCGA O=Cc1cc(C(=O)NCCCC(F)(F)C(F)(F)F)ccc1B(O)O 2325873754 SDBFSXQIHPUOIB-UHFFFAOYSA-N 353.052 0.887 50 50 FCGA CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NCC(C)C)C1 13322376 JWYOPOLAULPIQC-NSHDSACASA-N 350.510 0.199 50 50 FCGA C=CC(=O)N1CCC[C@H](C(=O)NNC(=O)c2ccc3c(c2)OCCO3)C1 2325889622 ZMNKDEYSBFWZCV-ZDUSSCGKSA-N 359.382 0.643 50 50 FCGA C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(C(F)(F)F)cc1 942514 ALVWBNNCGBSLGM-KIYQXGEKSA-N 370.291 0.428 50 50 FCGA CC(C)(C)OC(=O)N1CCN(CCN2CCC(C(=O)NN)CC2)CC1 19851085 GEEWDLOQYUUIPL-UHFFFAOYSA-N 355.483 0.241 50 50 FCGA Cc1cc(C(=O)NNC(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)ccc1[N+](=O)[O-] 225636096 LCJGWPANGDUSQE-NDBYEHHHSA-N 363.326 0.542 50 50 FCGA CC(=O)OC[C@H]1O[C@H](Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16123482 BYWPSIUIJNAJDV-DGTMBMJNSA-N 366.750 0.308 50 50 FCGA in-vitro Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cccc(Cl)c2)n(C)c1=O 1475216 AFOREKSTWNNLKJ-FBCYGCLPSA-N 374.788 0.237 50 50 FCGA C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1c(F)cccc1Cl 942895 PRXCMJAYSQMJRR-DIRLJCSBSA-N 354.729 0.201 50 50 FCGA COc1ccc2ccccc2c1/C=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O 944994 TXWPFYSIHLVQGZ-UFWORHAWSA-N 368.353 0.182 50 50 FCGA O=C(N/N=C\c1ccc(O)cc1O)C(=O)N/N=C/c1ccc(O)cc1O 17313559 IDNCTMMAWXJSJE-ZZDPWUPLSA-N 358.310 0.109 50 50 FCGA NNC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2[nH]1 2545769 XEFKPFFRMVYMQK-UHFFFAOYSA-N 372.374 0.005 50 50 FCGA NS(=O)(=O)c1ccc(NC(=S)NNC(=O)Cc2ccccc2)cc1 6644036 QPNSPPGDJQOLIW-UHFFFAOYSA-N 364.452 0.894 50 50 FCGA O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)[C@H]1COc2ccccc2O1 941170 RFTTVGKGZYQWCZ-OAHLLOKOSA-N 373.321 0.961 50 50 FCGA Cc1cc(C(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)ccc1[N+](=O)[O-] 225636061 LCJGWPANGDUSQE-LPWJVIDDSA-N 363.326 0.542 50 50 FCGA CCn1cc(C(=O)NNC(=O)[C@@H](C)Cn2cc(Br)cn2)cn1 2785793 TWWHHOYNNOOYRW-VIFPVBQESA-N 369.223 0.959 50 50 FCGA CC(C)(O)C(C)(C)OB(O)c1ccc(-c2ccc(B(O)O)s2)s1 169980096 UJBDMEAKZFRCLR-UHFFFAOYSA-N 354.067 0.410 50 50 FCGA COC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 4189061 QGRKHEGUENVABO-INIZCTEOSA-N 356.294 0.956 50 50 FCGA COC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 4189060 QGRKHEGUENVABO-MRXNPFEDSA-N 356.294 0.956 50 50 FCGA CC(C)(CN)C(=O)NNc1ccccc1S(=O)(=O)N1CCOCC1 830838716 ICTQUECRXRABLJ-UHFFFAOYSA-N 356.448 0.136 50 50 FCGA NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1 1875386891 CMTWIJXHGNYMPL-UHFFFAOYSA-N 359.879 0.401 50 50 FCGA C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NNC(=O)c2cnn(C)c2)CC1=O 117680794 BUTDWQNLBYSKLL-JSGCOSHPSA-N 355.398 0.791 50 50 FCGA O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1C(F)(F)F 944992 RGJFQPZNXFVRMG-BLLMUTORSA-N 356.264 0.039 50 50 FCGA COc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)ccc1OCC(N)=O 853989 XILIZKQEBHGAPV-WTWVRAIASA-N 359.382 0.761 50 50 FCGA Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NNS(C)(=O)=O)cs2)n1 1390636 YUKHJZCRYSZXHP-UHFFFAOYSA-N 369.350 0.850 50 50 FCGA COc1cccc(/C=N/NC(=O)CCNc2nnc(O)nc2O)c1OC 13520476 WGPOETKLCFUIIT-CAOOACKPSA-N 362.346 0.252 50 50 FCGA COc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc(OC)c1O 19535949 FCDUMWKEYDTEHE-LDADJPATSA-N 350.419 0.497 50 50 FCGA COc1ccc(S(=O)(=O)NNC(=O)C(=O)Nc2ccccn2)cc1 4957268 YAWUTBWSZJCCTC-UHFFFAOYSA-N 350.356 0.038 50 50 FCGA CC(C)(C)OC(=O)N1CCN(CCOc2ccc(B(O)O)cc2F)CC1 230528246 JXUPIFSYEKDJFV-UHFFFAOYSA-N 368.214 0.437 50 50 FCGA CC(C)n1ncc2c1C[C@@H](NC(=O)c1ccc(B(O)O)c(C=O)c1)CC2 2325873827 VHTXRGMOVVZJHK-HNNXBMFYSA-N 355.203 0.244 50 50 FCGA COc1cc(/C=N/NC(=O)CN2CCOCC2)c([N+](=O)[O-])cc1OC 19781775 QZCDQRCBALHRIK-CXUHLZMHSA-N 352.347 0.394 50 50 FCGA C[C@@H]1C[C@@H]1c1ccc(CCC(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)o1 252679327 KUUGHRCTTLNEMN-MDZLAQPJSA-N 354.428 0.918 50 50 FCGA C[C@@H](Cl)C(=O)N1CCN([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 1875377497 FXKUGKKDHMZAKJ-UKRRQHHQSA-N 357.882 0.928 50 50 FCGA Cc1ccccc1CC(=O)NNC(=O)Cn1nc(C(F)(F)F)ccc1=O 170690581 MNZNEYMWQUGEFA-UHFFFAOYSA-N 368.315 0.961 50 50 FCGA Cc1c(C(=O)N/N=C/c2c[nH]c3ccccc23)nnn1-c1nonc1N 2933993 VRTQYNAWNVPKIL-CNHKJKLMSA-N 351.330 0.786 50 50 FCGA CCOCc1nnc(COc2cc(C=O)c(B(O)O)cc2OC)s1 2325854203 RWWSNZHUIDGECE-UHFFFAOYSA-N 352.177 0.155 50 50 FCGA Cc1nn(C)cc1C(=O)NNC(=O)[C@@H](C)Cn1cc(Br)cn1 2785864 RIKDAFYVJASVRH-QMMMGPOBSA-N 369.223 0.785 50 50 FCGA CC(C)n1ncc2c1C[C@H](NC(=O)c1ccc(B(O)O)c(C=O)c1)CC2 2325873828 VHTXRGMOVVZJHK-OAHLLOKOSA-N 355.203 0.244 50 50 FCGA C=CC(=O)N1CCC[C@H](C(=O)NNC(=O)c2nn(C)c3ccccc23)C1 2325889384 NISKRTODYUZITQ-LBPRGKRZSA-N 355.398 0.759 50 50 FCGA CCn1cc(C(=O)NNC(=O)[C@H](C)Cn2cc(Br)cn2)cn1 2785794 TWWHHOYNNOOYRW-SECBINFHSA-N 369.223 0.959 50 50 FCGA C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(C(F)(F)F)cc1 942516 ALVWBNNCGBSLGM-IAZQARKFSA-N 370.291 0.428 50 50 FCGA CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NCc2ccco2)C1 13322400 NYFGVMXYIXMJLZ-LLVKDONJSA-N 374.488 0.337 50 50 FCGA CC(=O)OC[C@H]1O[C@H](Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 34506018 BYWPSIUIJNAJDV-RGDJUOJXSA-N 366.750 0.308 50 50 FCGA in-vitro Nc1nnnn1CC(=O)N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 2903548 YWEXRWBXVZXBIZ-FRKPEAEDSA-N 356.302 0.574 50 50 FCGA Cn1cc(C(=O)NNC(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)nn1 852418948 FQOUWQHOCXGKED-ZDUSSCGKSA-N 364.793 0.896 50 50 FCGA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3[C@@H]4[C@H]5[C@]16[C@H]1C=C[C@@H](OO1)[C@]56[C@@H]2[C@@H]34 253616586 KNOKLYCOZICOLN-VGGKUDBHSA-N 361.357 0.657 50 50 FCGA CCOC(=O)NNC(=O)[C@H]1CCCN1C[C@H](O)COCc1cccs1 225846087 VIOLHAGLVPMBBB-GXTWGEPZSA-N 371.459 0.867 50 50 FCGA C=CC(=O)N1CCC(C(=O)NNC(=O)[C@@H]2COc3ccccc3O2)CC1 2325884137 LITNYRCGFCRTIV-HNNXBMFYSA-N 359.382 0.398 50 50 FCGA C=CC(=O)N1CCC[C@H](C(=O)NNC(=O)[C@H]2COc3ccccc3O2)C1 2325889460 RFOBJXQICUGOGO-SWLSCSKDSA-N 359.382 0.398 50 50 FCGA Cn1cc(S(=O)(=O)NC[C@@H](NC(=O)CCl)c2ccccc2)cn1 1875384220 MKWNYIRYUKJVEY-CYBMUJFWSA-N 356.835 0.795 50 50 FCGA CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21 1125891 LLPFFRBUBVWHGI-GOSISDBHSA-N 351.318 0.481 50 50 FCGA O=C(N/N=C\C=N/NC(=O)[C@H](O)c1ccccc1)[C@@H](O)c1ccccc1 100451302 LRXCPNWFUAREHP-OUVOLBCRSA-N 354.366 0.658 50 50 FCGA Cc1cc(OCC(=O)NNC(=S)NC[C@@H]2CCCO2)ccc1[N+](=O)[O-] 6826120 ZMPKGOFWQDRQJL-LBPRGKRZSA-N 368.415 0.956 50 50 FCGA O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1 942508 YFFCOEAHDWYWHS-BLLMUTORSA-N 356.264 0.039 50 50 FCGA biogenic,in-vitro COc1ccc(CCNC(=O)C(=O)NN=C2CCN(C)CC2)cc1OC 55185076 LIMMHBKHBOMHIC-UHFFFAOYSA-N 362.430 0.560 50 50 FCGA COc1cc(/C=N/NC(=O)CCN2CCOCC2)cc(OC)c1OC 19731959 QXTXJGOIDKEVHI-LDADJPATSA-N 351.403 0.885 50 50 FCGA CCNC(=S)NNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 17075958 LALRONWOZAFFRK-LBPRGKRZSA-N 370.500 0.603 50 50 FCGA CCn1cc(Cl)c(C(=O)NNC(=O)CCn2cc([N+](=O)[O-])cn2)n1 655274 UPKSZQXLTBLWIY-UHFFFAOYSA-N 355.742 0.512 50 50 FCGA COc1cc(Br)cc(/C=N\NC(=O)c2nonc2N)c1O 16671661 LQYZKZUPFVKOID-CPSFFCFKSA-N 356.136 0.892 50 50 FCGA CN(C(=O)OC(C)(C)C)[C@@H](C(=O)NNC(=O)C1CC1)c1cnn(C)c1 170600141 VUVSJHAGRODMRD-GFCCVEGCSA-N 351.407 0.886 50 50 FCGA O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccc(Cl)c1Cl 169892893 UHWNHOLLLNKBAU-UBKPWBPPSA-N 371.184 0.717 50 50 FCGA O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(Cl)cc1Cl 941218 DDEYGSSTFMKKEC-AYSLTRBKSA-N 357.157 0.327 50 50 FCGA Cn1cc(S(=O)(=O)NC[C@H](NC(=O)CCl)c2ccccc2)cn1 1875384221 MKWNYIRYUKJVEY-ZDUSSCGKSA-N 356.835 0.795 50 50 FCGA C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl 942358 QAHLPFIUZBPODG-DIRLJCSBSA-N 371.184 0.716 50 50 FCGA O=S(=O)(NC1CCCCC1)c1ccc(B(O)O)c(C(F)(F)F)c1 169934943 TXXCXSFAAAGBOL-UHFFFAOYSA-N 351.155 0.996 50 50 FCGA C[C@@H](c1ccccc1)N1C[C@H](C(=O)NNC(=O)c2cnn(C)c2)CC1=O 117680790 BUTDWQNLBYSKLL-GXTWGEPZSA-N 355.398 0.791 50 50 FCGA O=C(N/N=C\C=N/NC(=O)[C@H](O)c1ccccc1)[C@H](O)c1ccccc1 100472674 LRXCPNWFUAREHP-KJLPYHJBSA-N 354.366 0.658 50 50 FCGA C[C@@H]1CN(c2ccc(NC(=O)c3ccc(B(O)O)c(C=O)c3)cc2)CCO1 2325873796 UCWANQRHGBXGEY-CYBMUJFWSA-N 368.198 0.656 50 50 FCGA C[C@H](Cl)C(=O)N1CCN([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 1875377495 FXKUGKKDHMZAKJ-DZGCQCFKSA-N 357.882 0.928 50 50 FCGA Cn1c(=O)n(C)c2cc(/C=C(\C#N)c3nn(CCO)c(N)c3C#N)ccc21 4118908 ABTSABXZOFQHLM-KPKJPENVSA-N 363.381 0.584 50 50 FCGA O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1c(F)cccc1Cl 5009441 OUFCSOOPODDBIP-FMQZQXMHSA-N 354.729 0.203 50 50 FCGA Cc1nn(C)cc1/C=N/NC(=O)CS(=O)(=O)Cn1cc(Cl)cn1 2808462 UHXPTUWWSLJCNM-LZWSPWQCSA-N 358.811 0.101 50 50 FCGA COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(B(O)O)c(C=O)c1 2325873426 GXKJUXMNVSSRRC-UHFFFAOYSA-N 373.170 0.135 50 50 FCGA COc1ccc(CN(C(C)C)S(=O)(=O)c2ccc(B(O)O)cc2)cc1 169745692 YCTUMPATZIWTLB-UHFFFAOYSA-N 363.244 0.974 50 50 FCGA in-vitro O=C(Cl)c1ccc(B(O)OB(O)c2ccc(C(=O)Cl)cc2)cc1 169745551 OQFUMTNPKZMFEQ-UHFFFAOYSA-N 350.759 0.536 50 50 FCGA C[C@@H](Cl)C(=O)N1CCN([C@H]2CCCN(C3CCOCC3)C2=O)CC1 1875377496 FXKUGKKDHMZAKJ-HIFRSBDPSA-N 357.882 0.928 50 50 FCGA CC(=O)OC[C@H]1O[C@H](Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 43763095 BYWPSIUIJNAJDV-HTOAHKCRSA-N 366.750 0.308 50 50 FCGA in-vitro O=C(N/N=C1/C(=O)Nc2ccccc21)C(=O)Nc1ccc(C(=O)O)cc1 4737869 WFJSYNYRAMASHL-UHFFFAOYSA-N 352.306 0.796 50 50 FCGA C[C@H]1CN(c2ccc(NC(=O)c3ccc(B(O)O)c(C=O)c3)cc2)CCO1 2325873797 UCWANQRHGBXGEY-ZDUSSCGKSA-N 368.198 0.656 50 50 FCGA C[C@@H](C(=O)NCCNC(=O)CCCCl)N1C(=O)c2ccccc2C1=O 169912161 ZBAKJUVDMVMTAD-NSHDSACASA-N 365.817 0.923 50 50 FCGA CC(C)(C)OC(=O)N1CCN(C(=O)CCl)[C@@H]2CS(=O)(=O)C[C@@H]21 253495586 JQGGHZZOHNALDR-ZJUUUORDSA-N 352.840 0.470 50 50 FCGA Nc1c(S(=O)(=O)O)cc2c3c(cc(S(=O)(=O)O)cc13)C(=O)OC2=O 100494469 NGUMZNQAGWXRQR-UHFFFAOYSA-N 373.320 0.226 50 50 FCGA O=C(CCl)NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1 1875384217 MHLIIVNQRLWHHH-UHFFFAOYSA-N 352.734 0.550 50 50 FCGA CCOC(=O)NNC(=O)[C@H]1CCCN1C[C@@H](O)COCc1cccs1 252553246 VIOLHAGLVPMBBB-TZMCWYRMSA-N 371.459 0.867 50 50 FCGA O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21)c1ccncc1 19790992 BRMHUVGQKAEGGO-FXBPSFAMSA-N 365.393 0.852 50 50 FCGA C#CCCCN(S(=O)(=O)CCl)S(=O)(=O)CBr 101080626 GUJOWCQEWNNJGV-UHFFFAOYSA-N 352.659 0.910 50 50 FCGA Cc1nn(C)c(NNC(=O)Cc2csc(N3CCNC3=O)n2)c1C#N 1875349622 FMNZUAISEMFVOS-UHFFFAOYSA-N 360.403 0.272 50 50 FCGA O=S(=O)(Nc1cccc(B(O)O)c1)c1cccc(Br)c1 169745022 AJQSIDSDMAZIHA-UHFFFAOYSA-N 356.006 0.930 50 50 FCGA in-vitro CC(=O)Nc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)cc1 2934324 SBSFJFGYGKXEMQ-REZTVBANSA-N 369.345 0.263 50 50 FCGA Cc1[nH]nc(CSSCc2n[nH]c(C)c2C(=O)NN)c1C(=O)NN 8716821 DBYYVDDPZOEXPI-UHFFFAOYSA-N 370.464 0.038 50 50 FCGA COc1cc(OC)c(OC)cc1/C=N/NC(=O)CCN1CCN(C)CC1 22586407 PYKQVKQZBSJNIH-CPNJWEJPSA-N 364.446 0.800 50 50 FCGA COc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(B(O)O)cc2)cc1 169745440 BMBKRBBFPKRYSF-UHFFFAOYSA-N 361.228 0.728 50 50 FCGA in-vitro CCOC(=O)NNS(=O)(=O)c1cc(Br)cnc1OC 888096802 MMKGCJSTPURECR-UHFFFAOYSA-N 354.182 0.792 50 50 FCGA O=C(NNC(=O)[C@@H]1CO[C@@H]2C=CC=C[C@H]2O1)[C@@H]1COc2ccccc2O1 252383364 OTSSTXLISJQOFK-OYNZBZHQSA-N 358.350 0.252 50 50 FCGA Cc1occc1C(=O)NNC(=S)Nc1ccc(S(N)(=O)=O)cc1 2854027 QNSQFJDSPMQOPA-UHFFFAOYSA-N 354.413 0.867 50 50 FCGA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@@]16[C@H]1C=C[C@@H](OO1)[C@@]56[C@@H]2[C@@H]43 253616585 KNOKLYCOZICOLN-MIALJHPZSA-N 361.357 0.657 50 50 FCGA COc1ccccc1C(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O 5065725 FPRPKIDRRXINIX-UHFFFAOYSA-N 353.334 0.752 50 50 FCGA C=CC(=O)N1CCC[C@@H](C(=O)NNC(=O)[C@H]2COc3ccccc3O2)C1 2325889459 RFOBJXQICUGOGO-IUODEOHRSA-N 359.382 0.398 50 50 FCGA C=CC(=O)N1CCC(C(=O)NNC(=O)[C@H]2COc3ccccc3O2)CC1 2325884138 LITNYRCGFCRTIV-OAHLLOKOSA-N 359.382 0.398 50 50 FCGA COc1cc(/C=N/NC(=O)c2nonc2N)c(Br)cc1O 1189353 AHFIEYMLJLFXDP-LNKIKWGQSA-N 356.136 0.892 50 50 FCGA CCn1ncc(NC(=S)NNC(=O)CCn2cc([N+](=O)[O-])cn2)c1C 2802244 ASSHHYNMALQMJN-UHFFFAOYSA-N 366.407 0.724 50 50 FCGA CC(C)(C)[Si](C)(C)OCCNS(=O)(=O)c1ccc(B(O)O)cc1 169745159 LYIHSUDDNJJGBY-UHFFFAOYSA-N 359.329 0.667 50 50 FCGA N=C(Cn1cncn1)NNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 3128084 COIOLSRLMKGYGM-UHFFFAOYSA-N 371.279 0.413 50 50 FCGA COCCNC(=S)NNC(=O)c1nn(C)c(C)c1Br 2809056 ZMNZGXDTXVULBX-UHFFFAOYSA-N 350.242 0.246 50 50 FCGA C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1c(F)cccc1Cl 942893 PRXCMJAYSQMJRR-KAVDGFDGSA-N 354.729 0.201 50 50 FCGA Cc1c(C(=O)N/N=C/c2nc3ccccc3[nH]2)nnn1-c1nonc1N 3098390 FPYPNZNHQZRGHF-OMCISZLKSA-N 352.318 0.181 50 50 FCGA C=CC(=O)N1CCC[C@@H](C(=O)NNC(=O)c2nn(C)c3ccccc23)C1 2325889383 NISKRTODYUZITQ-GFCCVEGCSA-N 355.398 0.759 50 50 FCGA C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=S)NC[C@H]1CCCO1 2855714 RYVKYXGWBLGYFA-CMPLNLGQSA-N 367.427 0.857 50 50 FCGA Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)NNC(=O)NCC(F)(F)F)C2=O 280851467 AKQWRBJYLPSNNC-QMMMGPOBSA-N 372.303 0.872 50 50 FCGA C[C@H](c1ccccc1)N1C[C@@H](C(=O)NNC(=O)c2cnn(C)c2)CC1=O 117680796 BUTDWQNLBYSKLL-OCCSQVGLSA-N 355.398 0.791 50 50 FCGA Cc1cc(C(=O)NNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)ccc1[N+](=O)[O-] 138836959 LCJGWPANGDUSQE-FVCCEPFGSA-N 363.326 0.542 50 50 FCGA CCOC(=O)COc1ccc(/C=N/NC(=O)c2nonc2N)cc1OC 2898736 INAWPXNQJTUUFX-REZTVBANSA-N 363.330 0.366 50 50 FCGA CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(B(O)O)cc2F)CC1 230543951 GPNQOGVEHGSKDS-UHFFFAOYSA-N 352.171 0.198 50 50 FCGA CC(C)N(C(C)C)S(=O)(=O)c1ccc(-n2cc(B(O)O)cn2)cc1 170002448 IFVSSUTWAUHHGP-UHFFFAOYSA-N 351.237 0.360 50 50 FCGA CCOC(=O)NNC(=O)[C@@H]1CCCN1C[C@H](O)COCc1cccs1 225846070 VIOLHAGLVPMBBB-JSGCOSHPSA-N 371.459 0.867 50 50 FCGA COc1ccc(CC(=O)NNC(=S)NC[C@H]2CCCO2)cc1OC 15899973 LPXHXIAUNJUJTK-GFCCVEGCSA-N 353.444 0.921 50 50 FCGA Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCOCCCl 3037940 SCUUYFOXHDJQPS-UHFFFAOYSA-N 351.588 0.441 50 50 FCGA Cc1nnc(SCC(=O)N/N=C/c2c(CO)cnc(C)c2O)s1 6253973 GUDKURBPBIEDCS-SYZQJQIISA-N 353.429 0.990 50 50 FCGA O=C(CN1CCS(=O)(=O)CC1)N/N=C/c1cccc(C(F)(F)F)c1 52518712 GZRBFWSSBOFAKT-GIJQJNRQSA-N 363.361 0.886 50 50 FCGA CN(C(=O)OC(C)(C)C)[C@H](C(=O)NNC(=O)C1CC1)c1cnn(C)c1 170600139 VUVSJHAGRODMRD-LBPRGKRZSA-N 351.407 0.886 50 50 FCGA NNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 4534199 IJJWOSAXNHWBPR-HUBLWGQQSA-N 371.507 0.379 50 50 FCGA in-vitro Cc1ccc(S(=O)(=O)NNC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1 241144903 JTZUGBSMMGSGDK-CDGCEXEKSA-N 350.396 0.827 50 50 FCGA C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1c(Cl)cccc1Cl 942518 KOQGUOVNYMSASQ-KAVDGFDGSA-N 371.184 0.716 50 50 FCGA CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O 204941856 VWMFRWSCFRRALN-RUZUBIRVSA-N 372.494 0.832 50 50 FCGA Cc1c(C(=O)N/N=C/c2ccc(N(C)C)cc2)nnn1-c1nonc1N 1208130 CKYHKXUYHPQEDY-CAOOACKPSA-N 355.362 0.371 50 50 FCGA CCOC(=O)CN1C(=O)/C(=N\NC(=O)c2cc(C)[nH]n2)c2ccccc21 95528638 WDROXFUYUUIJOX-HKWRFOASSA-N 355.354 0.762 50 50 FCGA CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O 897229 CESYKOGBSMNBPD-VIFPVBQESA-N 360.244 0.598 50 50 FCGA biogenic,fda CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(B(O)O)cc2Cl)CC1 230553089 TWXFUIFGUTYQBI-UHFFFAOYSA-N 368.626 0.713 50 50 FCGA CCOc1ccc(N2C(=O)C[C@H](NNC(=O)[C@H]3CCCNC3)C2=O)cc1 100096997 OLWWEZGFPDSZCC-WFASDCNBSA-N 360.414 0.338 50 50 FCGA C/C(CN1C(=O)CCC1=O)=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 12343176 VPCAFHFJPNUJIE-OVCLIPMQSA-N 363.286 0.758 50 50 FCGA Nc1nonc1C(=O)N/N=C/c1cc2c(cc1Br)OCO2 1058911 SIBIEMIPWWZVMB-LZWSPWQCSA-N 354.120 0.907 50 50 FCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc(Cl)cc2)n(C)c1=O 1247851 RDCZYNUOVMPLQR-FBCYGCLPSA-N 374.788 0.237 50 50 FCGA CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NC2CCCC2)C1 13322426 RAIPTRLCCSPBBW-NSHDSACASA-N 362.521 0.486 50 50 FCGA CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1 538440 OTVAEFIXJLOWRX-NXEZZACHSA-N 356.227 0.404 50 50 FCGA biogenic,investigational CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NCc2ccco2)C1 13322402 NYFGVMXYIXMJLZ-NSHDSACASA-N 374.488 0.337 50 50 FCGA Cn1c(=O)c2c(nc(N3CCCCC3)n2C[C@@H](O)CCl)n(C)c1=O 870998 PXDZAVJJGSYONF-JTQLQIEISA-N 355.826 0.024 50 50 FCGA COc1ccccc1CNC(=O)[C@H](C)Oc1cccc(B(O)O)c1C=O 2325826333 YRLSLHBMTUPUFN-LBPRGKRZSA-N 357.171 0.271 50 50 FCGA CCOc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CCl)cc1 85389155 KTLRMQBFNTWQDE-ZDUSSCGKSA-N 353.806 0.980 50 50 FCGA O=C(NNS(=O)(=O)c1ccc(F)cc1)[C@@H]1CC(c2cccnc2)=NO1 1399015 QKZWTHHTYSWXLF-AWEZNQCLSA-N 364.358 0.723 50 50 FCGA CCn1ncc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)c1C 2802280 FMCJSURBXDYXKJ-UHFFFAOYSA-N 366.407 0.642 50 50 FCGA CC(C)(C)OC(=O)N1CCN(CCCOc2cccc(B(O)O)c2)CC1 230525719 OJMBFXPIKDNRHH-UHFFFAOYSA-N 364.251 0.688 50 50 FCGA O=C(N/N=C/c1ccco1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4210626 LVEMVXGKLGMHMG-XDHOZWIPSA-N 370.365 0.841 50 50 FCGA O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(F)cccc1Cl 33283023 OUFCSOOPODDBIP-UBKPWBPPSA-N 354.729 0.203 50 50 FCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=C/c2ccccc2)n(C)c1=O 13496710 QAYJQLGZFSFZGE-MBPRGYFXSA-N 366.381 0.249 50 50 FCGA O=C(NN=c1c(=O)c2ccccc2c1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 3039531 HZRDJCHRZVCINA-UHFFFAOYSA-N 368.261 0.498 50 50 FCGA CC(=O)NC(=S)NNC(=O)c1ccccc1I 2551966 RKHLHRNAVPYAAG-UHFFFAOYSA-N 363.180 0.947 50 50 FCGA CCCCNC(=S)NNC(=O)[C@@H]1CCCN(S(=O)(=O)CC)C1 13322448 MQJFHOCVQHUNTG-LLVKDONJSA-N 350.510 0.344 50 50 FCGA O=C(NCCC(=O)N1C[C@H]2[C@H](Br)[C@H]2C1)c1ncccc1O 1875271189 XOHCMIAFAQKAGB-GDGBQDQQSA-N 354.204 0.759 50 50 FCGA CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B(O)O)ccc2F)CC1 230550146 FKIIECXYTZPVMS-UHFFFAOYSA-N 352.171 0.198 50 50 FCGA O=C(NNC(=O)[C@H]1COc2ccccc2O1)[C@@H]1CO[C@@H]2C=CC=C[C@H]2O1 252383365 OTSSTXLISJQOFK-XABYNWHXSA-N 358.350 0.252 50 50 FCGA O=C(Cn1ncc2ccccc2c1=O)NNC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2 100180451 XKBCEEDBMYXNPR-HUBLWGQQSA-N 369.450 0.856 50 50 FCGA CN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21 1125889 LLPFFRBUBVWHGI-SFHVURJKSA-N 351.318 0.481 50 50 FCGA O=C(NNC(=O)c1cn2c(n1)CCC2)c1csc(N2CCOCC2)n1 843755396 FVLBLEPMHPGHCF-UHFFFAOYSA-N 362.415 0.197 50 50 FCGA COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c1 4782974 HVRRXQGATQYABM-VHSXEESVSA-N 369.848 0.387 50 50 FCGA CCn1c(=O)c(C(=O)NNC(=O)CCC(=O)OC)c(O)c2ccccc21 100551348 NOAHXIIVJZEVTG-UHFFFAOYSA-N 361.354 0.441 50 50 FCGA NS(=O)(=O)c1ccc(NC(=S)NNC(=O)Cc2cccs2)cc1 2858874 KUWOACNYCKTZRO-UHFFFAOYSA-N 370.481 0.956 50 50 FCGA COc1cc([C@@H]2C(C#N)=C(N)Oc3nc(=O)[nH]c(O)c32)cc(OC)c1OC 2227515 AVNHCOVQARPUCM-LLVKDONJSA-N 372.337 0.719 50 50 FCGA COc1ccc(/C=N/NC(=O)CCNc2nnc(O)nc2O)c(OC)c1 13520480 QQYROWFCSCMEMW-CAOOACKPSA-N 362.346 0.252 50 50 FCGA O=C(NNC(=O)c1cn([C@H]2COC[C@H]2F)nn1)c1ccc(Cl)nc1 2325900956 OTWILXBVPDHLLS-SCZZXKLOSA-N 354.729 0.311 50 50 FCGA C=CC(=O)N1CCCc2cc(C(=O)NNC(=O)[C@H]3CCC(=O)N3)ccc21 2325889770 SQZHXXPUVMHTLP-CYBMUJFWSA-N 356.382 0.191 50 50 FCGA C[C@@H](c1ccccc1)N1C[C@H](C(=O)NNC(=O)c2cnccn2)CC1=O 2325721890 VXCYRRWNCBMPQH-GXTWGEPZSA-N 353.382 0.847 50 50 FCGA COC(=O)Oc1ccc(/C=N/NC(=O)CN2CCOCC2)cc1OC 19789506 GOVMHYHSFAPYQM-LICLKQGHSA-N 351.359 0.623 50 50 FCGA CN1CCN(CCC(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 4834342 DYORPBZEAHBDFG-LICLKQGHSA-N 363.374 0.411 50 50 FCGA C[C@@H](Cl)C(=O)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 1875377295 BMRSDVOLCAZCNN-SECBINFHSA-N 360.819 0.574 50 50 FCGA COc1ccc([C@H]2COCCN2C(=O)c2ccc(B(O)O)c(C=O)c2)cc1 2325873816 UTJLQJXWLZYJNT-GOSISDBHSA-N 369.182 0.401 50 50 FCGA COc1cc([C@H]2C(C#N)=C(N)Oc3nc(=O)[nH]c(O)c32)cc(OC)c1OC 2227516 AVNHCOVQARPUCM-NSHDSACASA-N 372.337 0.719 50 50 FCGA COc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)ccc1OCC(N)=O 853991 XILIZKQEBHGAPV-GUNGLEHYSA-N 359.382 0.761 50 50 FCGA C[C@H](Cl)C(=O)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 1875377297 BMRSDVOLCAZCNN-VIFPVBQESA-N 360.819 0.574 50 50 FCGA COC(=O)CC1=C(C(=O)OC)[C@@]2(C(=O)N1)C(C#N)=C(N)Oc1ccccc12 1078450 QINGTVDMKSHSIG-SFHVURJKSA-N 369.333 0.131 50 50 FCGA CC(C)(C)C(=O)NNS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1[N+](=O)[O-] 735589555 MHCLXPVMUHTZCI-UHFFFAOYSA-N 369.363 0.131 50 50 FCGA CN1[C@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O 897232 CESYKOGBSMNBPD-SECBINFHSA-N 360.244 0.598 50 50 FCGA biogenic,fda C[C@H](c1ccccc1)N1C[C@H](C(=O)NNC(=O)c2cnccn2)CC1=O 2325721893 VXCYRRWNCBMPQH-TZMCWYRMSA-N 353.382 0.847 50 50 FCGA CCCn1c(=O)c(C(=O)NNC(=O)C(=O)OCC)c(O)c2ccccc21 100507743 DXXBWUSMDORYGQ-UHFFFAOYSA-N 361.354 0.441 50 50 FCGA COc1ccccc1CNC(=O)[C@@H](C)Oc1cccc(B(O)O)c1C=O 2325826332 YRLSLHBMTUPUFN-GFCCVEGCSA-N 357.171 0.271 50 50 FCGA CCOc1ccc(N2C(=O)C[C@H](NNC(=O)[C@@H]3CCCNC3)C2=O)cc1 100096994 OLWWEZGFPDSZCC-DOMZBBRYSA-N 360.414 0.338 50 50 FCGA COCCCNC(=O)CC(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1 5018359 OEXAXKNKHSBLSZ-YBFXNURJSA-N 367.402 0.705 50 50 FCGA CN1C(=O)/C(=N\NC(=O)C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21 1954509 VJDFDVXGHIJNAU-ZHZULCJRSA-N 366.333 0.820 50 50 FCGA CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NC2CCCC2)C1 13322424 RAIPTRLCCSPBBW-LLVKDONJSA-N 362.521 0.486 50 50 FCGA CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NCC(C)C)C1 13322374 JWYOPOLAULPIQC-LLVKDONJSA-N 350.510 0.199 50 50 FCGA CS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)Nc2ccccc2)C1 1857526022 ZIZJAEPLYQJLKO-NSHDSACASA-N 356.473 0.676 50 50 FCGA CC(=O)O[C@@H]1[C@H](Br)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2556501 XUZQAPSYNYIKSR-BSOOIWJMSA-N 353.165 0.921 50 50 FCGA in-vitro Cc1nn(C)cc1C(=O)NNC(=O)[C@H](C)Cn1cc(Br)cn1 2785865 RIKDAFYVJASVRH-MRVPVSSYSA-N 369.223 0.785 50 50 FCGA NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2O)cc1 6633571 JDNZDOBMTDZXPM-UHFFFAOYSA-N 366.424 0.671 50 50 FCGA Cc1cc(OCC(=O)NNC(=S)NC[C@H]2CCCO2)ccc1[N+](=O)[O-] 6826121 ZMPKGOFWQDRQJL-GFCCVEGCSA-N 368.415 0.956 50 50 FCGA C=CC(=O)N1CCCc2cc(C(=O)NNC(=O)[C@@H]3CCC(=O)N3)ccc21 2325889771 SQZHXXPUVMHTLP-ZDUSSCGKSA-N 356.382 0.191 50 50 FCGA CCCCNC(=S)NNC(=O)[C@H]1CCCN(S(=O)(=O)CC)C1 13322450 MQJFHOCVQHUNTG-NSHDSACASA-N 350.510 0.344 50 50 FCGA CCOc1ccc(N2C(=O)C[C@@H](NNC(=O)[C@H]3CCCNC3)C2=O)cc1 66324486 OLWWEZGFPDSZCC-SWLSCSKDSA-N 360.414 0.338 50 50 FCGA COCCCNC(=S)NNC(=O)[C@@H](C)Oc1ccc2c(c1)OCO2 2852626 YXJSPPTWUJCMOV-SNVBAGLBSA-N 355.416 0.714 50 50 FCGA CC(C)(C(=O)NNC(=O)NCC(F)(F)F)N1C(=O)c2ccccc2C1=O 798316108 UKKDXWGBXLPNLM-UHFFFAOYSA-N 372.303 0.954 50 50 FCGA COc1ccc2c(c1)C[C@@H](NC(=O)c1ccc(B(O)O)c(C=O)c1)CC2 2325873917 YPXDFPCQPNPYBF-INIZCTEOSA-N 353.183 0.475 50 50 FCGA O=C(NNS(=O)(=O)c1ccc(F)cc1)[C@H]1CC(c2cccnc2)=NO1 1399014 QKZWTHHTYSWXLF-CQSZACIVSA-N 364.358 0.723 50 50 FCGA COc1ccc(CN(C(C)C)S(=O)(=O)c2cccc(B(O)O)c2)cc1 169746375 PEWADLJTLOPWLT-UHFFFAOYSA-N 363.244 0.974 50 50 FCGA in-vitro C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=S)NC[C@@H]1CCCO1 2855716 RYVKYXGWBLGYFA-JQWIXIFHSA-N 367.427 0.857 50 50 FCGA COc1ccc(CN(C2CC2)S(=O)(=O)c2cccc(B(O)O)c2)cc1 169745546 SEQRSOGIBTXUHT-UHFFFAOYSA-N 361.228 0.728 50 50 FCGA in-vitro COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)N1)C(C#N)=C(N)Oc1ccccc12 1078449 QINGTVDMKSHSIG-GOSISDBHSA-N 369.333 0.131 50 50 FCGA CCc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 1475212 NOSJWRMKWUSUNS-AWQFTUOYSA-N 368.397 0.146 50 50 FCGA O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1 942524 DAYMSILPDMRJBI-CNHKJKLMSA-N 355.276 0.560 50 50 FCGA Cc1n[nH]nc1C(=O)NNC(=O)COc1ccc(Br)cc1 189853701 NLFNWWFPFZXXOV-UHFFFAOYSA-N 354.164 0.716 50 50 FCGA CCNC(=O)/C(C#N)=C/c1c(N2CCOCC2)nc2ccccn2c1=O 1464686 CERQGBCTFLADNT-ACCUITESSA-N 353.382 0.574 50 50 FCGA COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)c1 4783001 HVRRXQGATQYABM-NXEZZACHSA-N 369.848 0.387 50 50 FCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=Cc2ccccc2)n(C)c1=O 1857524637 QAYJQLGZFSFZGE-FBWXNCPVSA-N 366.381 0.249 50 50 FCGA CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CCl)cc1 85389164 VJXNNEGUZZVWQP-ZDUSSCGKSA-N 366.805 0.539 50 50 FCGA COc1ccc(NC(=O)C(=O)NNC(=O)c2ccncc2)c([N+](=O)[O-])c1 25573915 MFTJXIGOKRQKHZ-UHFFFAOYSA-N 359.298 0.398 50 50 FCGA C[C@H](Cl)C(=O)N1CCN([C@H]2CCCN(C3CCOCC3)C2=O)CC1 1875377498 FXKUGKKDHMZAKJ-ZFWWWQNUSA-N 357.882 0.928 50 50 FCGA COc1ccc2c(c1)C[C@H](NC(=O)c1ccc(B(O)O)c(C=O)c1)CC2 2325873918 YPXDFPCQPNPYBF-MRXNPFEDSA-N 353.183 0.475 50 50 FCGA COc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc(OC)c1OC 19535953 XWERRRRCRGVXSS-CPNJWEJPSA-N 364.446 0.800 50 50 FCGA Cn1c(=O)c2c(nc(N3CCCCC3)n2C[C@H](O)CCl)n(C)c1=O 870997 PXDZAVJJGSYONF-SNVBAGLBSA-N 355.826 0.024 50 50 FCGA CCn1cc(Cl)c(C(=O)NNC(=O)[C@@H](C)Cn2cc([N+](=O)[O-])cn2)n1 2785754 UBCXHXPZZPHSBQ-QMMMGPOBSA-N 369.769 0.758 50 50 FCGA Cc1c(C(=O)N/N=C/c2ccc(C(=O)O)s2)nnn1-c1nonc1N 22077413 GVCPLZQRDWDZCQ-LNKIKWGQSA-N 362.331 0.065 50 50 FCGA C[C@@H]1C[C@H]1c1ccc(CCC(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)o1 252679328 KUUGHRCTTLNEMN-NTZNESFSSA-N 354.428 0.918 50 50 FCGA C=CC(=O)N1CCC(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)CC1 2325884118 ADNIQVXYPVGDDQ-UHFFFAOYSA-N 359.382 0.643 50 50 FCGA COc1ccc([C@@H]2COCCN2C(=O)c2ccc(B(O)O)c(C=O)c2)cc1 2325873817 UTJLQJXWLZYJNT-SFHVURJKSA-N 369.182 0.401 50 50 FCGA O=C(Cc1nnc(=O)[nH]c1O)N/N=C/c1ccc(Br)cc1 942653 KGLFKVBVCAGPFG-MKMNVTDBSA-N 352.148 0.326 50 50 FCGA OB(O)c1cc2ccccc2c(-c2c(O)c(B(O)O)cc3ccccc23)c1O 169903508 JQGYHOADNLSJJI-UHFFFAOYSA-N 373.966 0.431 50 50 FCGA in-vitro C=CC(=O)N1CCC[C@@H](C(=O)NNC(=O)Nc2ccc3c(c2)OCO3)C1 2325889422 PPMRRPQQDHVHKL-LLVKDONJSA-N 360.370 0.993 50 50 FCGA